(1R,2S,3R)-1-[[butyl(methyl)sulfamoyl]amino]-2,3-dimethylcyclohexane

C13H28N2O2S — CID 99849696

IUPAC(1R,2S,3R)-1-[[butyl(methyl)sulfamoyl]amino]-2,3-dimethylcyclohexane
SMILESCCCCN(C)S(=O)(=O)N[C@@H]1CCC[C@@H](C)[C@@H]1C
InChIInChI=1S/C13H28N2O2S/c1-5-6-10-15(4)18(16,17)14-13-9-7-8-11(2)12(13)3/h11-14H,5-10H2,1-4H3/t11-,12+,13-/m1/s1
InChIKeyFXTKUODZNCSPGM-FRRDWIJNSA-N
MW276.45 g/mol
LogP2.38
Rot. Bonds6

About (1R,2S,3R)-1-[[butyl(methyl)sulfamoyl]amino]-2,3-dimethylcyclohexane

(1R,2S,3R)-1-[[butyl(methyl)sulfamoyl]amino]-2,3-dimethylcyclohexane (PubChem CID 99849696) has the molecular formula C13H28N2O2S and a molecular weight of 276.45 g/mol. Its IUPAC name is (1R,2S,3R)-1-[[butyl(methyl)sulfamoyl]amino]-2,3-dimethylcyclohexane.

Molecular Properties

Compound Name(1R,2S,3R)-1-[[butyl(methyl)sulfamoyl]amino]-2,3-dimethylcyclohexane
PubChem CID99849696
Molecular FormulaC13H28N2O2S
Molecular Weight276.45 g/mol
Exact Mass276.19
IUPAC Name(1R,2S,3R)-1-[[butyl(methyl)sulfamoyl]amino]-2,3-dimethylcyclohexane
SMILESCCCCN(C)S(=O)(=O)N[C@@H]1CCC[C@@H](C)[C@@H]1C
InChIInChI=1S/C13H28N2O2S/c1-5-6-10-15(4)18(16,17)14-13-9-7-8-11(2)12(13)3/h11-14H,5-10H2,1-4H3/t11-,12+,13-/m1/s1
InChIKeyFXTKUODZNCSPGM-FRRDWIJNSA-N
XLogP2.38
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.45
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[[butyl(methyl)sulfamoyl]amino]-2-methylpiperidine;hydrochloride
CID 120726699
1-ethyl-2-[[methyl-[3-(methylamino)propyl]sulfamoyl]amino]cyclohexane
CID 106002882
3-amino-N-(2,3-dimethylcyclohexyl)propane-1-sulfonamide
CID 60909960
4-(cyclopropylamino)-N-(2,3-dimethylcyclohexyl)butane-1-sulfonamide
CID 106060306
(2S)-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-2-methylbutane-1-sulfonamide
CID 124727118
N-(2,3-dimethylcyclohexyl)-2-(ethylamino)ethanesulfonamide
CID 54973707
N-(2,3-dimethylcyclohexyl)-1-(ethylamino)propane-2-sulfonamide
CID 106060304
N-(2,3-dimethylcyclopentyl)propane-1-sulfonamide
CID 64923274
[[methyl-[3-(propylamino)propyl]sulfamoyl]amino]cyclooctane
CID 106058824
3-[[3-aminopropyl(methyl)sulfamoyl]amino]-2-methyloxolane
CID 82726272
1,2-dimethyl-4-[[methyl-[3-(propylamino)propyl]sulfamoyl]amino]cyclohexane
CID 106067373
1-methyl-2-[[[methyl-[3-(methylamino)propyl]sulfamoyl]amino]methyl]cyclopentane
CID 106088303

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R)-1-[[butyl(methyl)sulfamoyl]amino]-2,3-dimethylcyclohexane?
The IUPAC name of (1R,2S,3R)-1-[[butyl(methyl)sulfamoyl]amino]-2,3-dimethylcyclohexane (CID 99849696) is (1R,2S,3R)-1-[[butyl(methyl)sulfamoyl]amino]-2,3-dimethylcyclohexane.
What is the SMILES notation for (1R,2S,3R)-1-[[butyl(methyl)sulfamoyl]amino]-2,3-dimethylcyclohexane?
The canonical SMILES for (1R,2S,3R)-1-[[butyl(methyl)sulfamoyl]amino]-2,3-dimethylcyclohexane is CCCCN(C)S(=O)(=O)N[C@@H]1CCC[C@@H](C)[C@@H]1C.
What is the InChIKey of (1R,2S,3R)-1-[[butyl(methyl)sulfamoyl]amino]-2,3-dimethylcyclohexane?
The InChIKey is FXTKUODZNCSPGM-FRRDWIJNSA-N. The full InChI is InChI=1S/C13H28N2O2S/c1-5-6-10-15(4)18(16,17)14-13-9-7-8-11(2)12(13)3/h11-14H,5-10H2,1-4H3/t11-,12+,13-/m1/s1.
What are the key properties of (1R,2S,3R)-1-[[butyl(methyl)sulfamoyl]amino]-2,3-dimethylcyclohexane?
(1R,2S,3R)-1-[[butyl(methyl)sulfamoyl]amino]-2,3-dimethylcyclohexane has a molecular weight of 276.45 g/mol, XLogP of 2.38, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R)-1-[[butyl(methyl)sulfamoyl]amino]-2,3-dimethylcyclohexane is sourced from PubChem (CID 99849696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).